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  • Atomic, Molecular and Optical Physics  (5)
  • Wiley-Blackwell  (5)
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Verlag/Herausgeber
  • Wiley-Blackwell  (5)
Erscheinungszeitraum
  • 1
    Digitale Medien
    Digitale Medien
    Third-order many-body perturbation theory for the ground state of the carbon monoxide molecule (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 12 (1977), S. 737-757 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Many-body perturbation calculations have been performed for the ground state of the carbon monoxide molecule at its equilibrium internuclear separation. The calculations are complete through third order within the algebraic approximation; i.e., the state functions are parameterized by expansion in a finite basis set. All two-, three-, and four-body terms are rigorously determined, and many-body effects are found to be very important. A detailed comparison is made with a previously reported configuration interaction study. Padé approximants to the energy expansion are constructed. The many-body perturbative wave function is used in the Rayleigh quotient to produce upper bounds to the electronic energy.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560120411
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  • 2
    Digitale Medien
    Digitale Medien
    Diagrammatic perturbation theory: Potential curves for the ground state of the carbon monoxide molecule (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 12 (1977), S. 609-622 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Diagrammatic many-body perturbation theory is used to calculate the potential energy function for the X1 σ+ state of the CO molecule near the equilibrium nuclear configuration. Spectroscopic constants are derived from a number of curves which are obtained from calculations taken through third order in the energy. By forming [2/1] Padé approximants to the constants we obtain: re = 1.125 Å (1.128 Å), Be = 1.943 cm-1 (1.9312 cm-1), aBe = 0.0156 cm-1 (0.0175 cm-1), We = 2247 cm-1 (2170 cm-1), WeXe = 12.16 cm-1 (13.29 cm-1), where the experimental values are given in parenthesis.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560120403
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  • 3
    Digitale Medien
    Digitale Medien
    Fourth-order invariant in Rayleigh-Schrödinger perturbation theory (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 905-906 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560180320
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  • 4
    Digitale Medien
    Digitale Medien
    Fourth-Order terms in the diagrammatic perturbation expansion for the electronic energy of atoms and molecules (1979)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 15 (1979), S. 683-692 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Third-order diagrammatic perturbation theory provides a simple and accurate description of the electronic structure of atoms and molecules beyond that afforded by independent electron models. The largest corrections to such treatments, the fourth-order terms, are presented and discussed. All of the diagrams, which arise when the closed-shell Hartree-Fock function is utilized as a reference function, are given through fourth order.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560150611
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  • 5
    Digitale Medien
    Digitale Medien
    Universal basis sets and transferability of integralsPresented at the American Conference on Theoretical Chemistry, Boulder, Colorado, June 25-30, 1978. (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 14 (1978), S. 635-639 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The concept of a universal basis set for electronic structure calculation is illustrated by presenting results obtained when basis sets are transferred from one atom to another. A single Slater-orbital basis set, consisting of nine 1s and six 2p functions, produces Hartree-Fock total energies and orbital energies in good agreement with the most accurate calculations of these energies obtained using different basis sets individually optimized for each atom. Transferability of integrals is a natural consequence of the use of the same basis set for each atom in a molecule.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560140510
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